6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine

C13H18ClNO — CID 42625680

IUPAC6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine
SMILESCc1c(C)c2c(c(C)c1Cl)NCC(C)(C)O2
InChIInChI=1S/C13H18ClNO/c1-7-8(2)12-11(9(3)10(7)14)15-6-13(4,5)16-12/h15H,6H2,1-5H3
InChIKeyMWGYFQXZHNKVHQ-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.85
Rot. Bonds

About 6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine

6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine (PubChem CID 42625680) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine
PubChem CID42625680
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine
SMILESCc1c(C)c2c(c(C)c1Cl)NCC(C)(C)O2
InChIInChI=1S/C13H18ClNO/c1-7-8(2)12-11(9(3)10(7)14)15-6-13(4,5)16-12/h15H,6H2,1-5H3
InChIKeyMWGYFQXZHNKVHQ-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine?
The IUPAC name of 6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine (CID 42625680) is 6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine is Cc1c(C)c2c(c(C)c1Cl)NCC(C)(C)O2.
What is the InChIKey of 6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine?
The InChIKey is MWGYFQXZHNKVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-7-8(2)12-11(9(3)10(7)14)15-6-13(4,5)16-12/h15H,6H2,1-5H3.
What are the key properties of 6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine?
6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine has a molecular weight of 239.75 g/mol, XLogP of 3.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2,5,7,8-pentamethyl-3,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 42625680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).